Dataset

Methylbenzethonium; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL231109158 contains the MS2 mass spectrum of Methylbenzethonium with the InChIkey ULBZAXDVMDGCJQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H44NO2/c1-23-20-25(14-15-26(23)28(5,6)22-27(2,3)4)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1
SMILES Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C
InChI Key ULBZAXDVMDGCJQ-UHFFFAOYSA-N
Molecular Formula [C28H44NO2]+
Exact Mass 426.337 g/mol

Data and Resources

Metadata Information

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DOI
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Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL231109158
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MetadataPublished 2023-11-09
Related Molecule
  • benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14843 PubChem
    DTXSID20110039 EPA CompTox Dashboard
    J330.143E Nikkaji
    ZINC000002039644 ZINC
    62741-89-3 ACToR
    512838GU34 FDA SRS
    CHEMBL2366022 ChEMBL
    The data in this table is sourced from UniChem at EBI.